F2R

ADP-ribosyl-L-arginine

Created: 2018-08-28
Last modified:  2018-11-28

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count9
Bond Count85
Aromatic Bond Count10
2D diagram of F2R
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Chemical Component Summary

NameADP-ribosyl-L-arginine
Systematic Name (OpenEye OEToolkits)(2~{S})-5-[[~{N}-[(2~{S},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]carbamimidoyl]amino]-2-azanyl-pentanoic acid
FormulaC21 H35 N9 O15 P2
Molecular Weight715.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CCCNC(=N)N[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O)C(O)=O
SMILESOpenEye OEToolkits2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)NC(=N)NCCCC(C(=O)O)N)O)O)O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CCCNC(=N)N[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C(\NCCC[C@@H](C(=O)O)N)/N[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O
InChIInChI1.03 InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1
InChIKeyInChI1.03 IWVSYNGKNZFSSA-PTDVUUCPSA-N

Related Resource References

Resource NameReference
PubChem 46173712, 46906082
ChEBI CHEBI:15827